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[Licence| Download | New Version Template] aegi_v1_0.tar.gz(88532 Kbytes)
Manuscript Title: NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Authors: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Program title: NWChem
Catalogue identifier: AEGI_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 181(2010)1477
Programming language: Fortran 77, C.
Computer: all Linux based workstations and parallel supercomputers, Windows and Apple machines.
Operating system: Linux, OS X, Windows.
Has the code been vectorised or parallelized?: Code is parallelized
Keywords: NWChem, DFT, Coupled Cluster, QMMM, plane wave methods.
PACS: 31.15.-p, 31.15.A-, 71.15.Dx.
Classification: 2.1, 2.2, 3, 7.3, 7.7, 16.1, 16.2, 16.3, 16.10, 16.13.

Nature of problem:
Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics.

Solution method:
Ground and excited solutions of many-electron Hamiltonian are obtained utilizing density-functional theory, many-body perturbation approach, and coupled cluster expansion. These solutions or a combination thereof with classical descriptions are then used to analyze potential energy surface and perform dynamical simulations.

Additional comments:
Full documentation is provided in the distribution file. This includes an INSTALL file giving details of how to build the package. A set of test runs is provided in the examples directory.

Running time:
Running time depends on the size of the chemical system, complexity of the method, number of cpu's and the computational task. It ranges from several seconds for serial DFT energy calculations on a few atoms to several hours for parallel coupled cluster energy calculations on tens of atoms or ab-initio molecular dynamics simulation on hundreds of atoms.